2-chloro-N-[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)methyl]acetamide

• ChemBase ID: 55985
• Molecular Formular: C12H13ClN2O2
• Molecular Mass: 252.69682
• Monoisotopic Mass: 252.06655535
• SMILES: N1c2c(cc(CNC(=O)CCl)cc2)CCC1=O
• Canonical SMILES: ClCC(=O)NCc1ccc2c(c1)CCC(=O)N2
• InChI: InChI=1S/C12H13ClN2O2/c13-6-12(17)14-7-8-1-3-10-9(5-8)2-4-11(16)15-10/h1,3,5H,2,4,6-7H2,(H,14,17)(H,15,16)
• InChIKey: MDJWVCAJRUNSSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]acetamide
• Synonyms: 2-Chloro-N-[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)methyl]acetamide

Database IDs

• MDL Number: MFCD09063129
• PubChem SID: 162060748
• PubChem CID: 16762859

CALCULATED PROPERTIES

• Acid pKa: 12.787917
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.99857765
• LogD (pH = 7.4): 0.9985761
• Log P: 0.9985777
• Molar Refractivity: 66.8563 cm^3
• Polarizability: 24.915813 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false